3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196623
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18-14-24-26(19(2)20(3)27(31)35-24)25(15-18)36-28(32)23(16-21-10-6-4-7-11-21)30-29(33)34-17-22-12-8-5-9-13-22/h4-15,23H,16-17H2,1-3H3,(H,30,33)/t23-/m0/s1
• InChIKey: MZWKVNHAJBJSID-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164252533
• PubChem CID: 1749273

CALCULATED PROPERTIES

• Acid pKa: 13.093023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0625587
• LogD (pH = 7.4): 6.0625577
• Log P: 6.0625587
• Molar Refractivity: 134.5139 cm^3
• Polarizability: 52.183903 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds